Gaussian 09 GINC-KIMIK2033 CBGUSER 000130092 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 236.09149999999988 0 1 AuxInfo=1/0/N:16,14,10,11,12,9,13,17,15,4,5,6,7,8,3,1,2/CRV:8.3,14.1/rA:31OOOOOOOO1CCCCCCCCC3HHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s4s9;s5s11;s1s6s12;s3s10;s2s3;s15;s7s8s15;s9;s10;s11;s12;s13;s14;s14;s4;s16;s16;s16;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6781.inp" -scrdir="/scratch/" chk=000130092.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000130092 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 16 9 13 10 15 14 15 11 25 12 29 13 30 17 31 17 10 11 18 14 19 12 20 13 21 22 23 24 16 17 26 27 28 1.4369 1.438 1.4311 1.4275 1.4288 1.4287 1.4142 0.9724 1.4163 0.9724 1.4201 0.9715 1.3547 0.9809 1.2217 1.5179 1.5192 1.0978 1.5098 1.0973 1.5112 1.0962 1.522 1.0963 1.0955 1.0933 1.0951 1.5183 1.4991 1.0954 1.0951 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 9 10 14 11 12 13 17 1 1 1 10 10 11 2 2 2 9 9 14 4 4 4 9 9 12 5 5 5 11 11 13 1 1 1 6 6 12 3 3 3 10 10 23 2 2 2 3 3 16 15 15 15 26 26 27 7 7 8 1 2 3 4 5 6 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 13 15 15 25 29 30 31 10 11 18 11 18 18 9 14 19 14 19 19 9 12 20 12 20 20 11 13 21 13 21 21 6 12 22 12 22 22 10 23 24 23 24 24 3 16 17 16 17 17 26 27 28 27 28 28 8 15 15 108.2938 104.6554 104.5418 107.4271 107.37 108.3846 111.9442 109.7417 105.8048 107.8854 113.3311 109.1778 110.7228 110.5913 103.0754 107.5883 114.0004 110.7335 110.4319 111.1945 112.0358 108.5391 101.1405 112.9159 110.9408 111.0188 111.4636 107.9507 101.8198 111.5462 113.0237 111.8595 107.0527 107.4759 111.7258 107.157 111.5373 103.2226 110.3904 107.5773 113.1407 113.2655 108.9792 110.3369 109.8066 108.5295 110.4601 106.6162 111.0312 111.2567 111.9374 110.3706 108.7836 107.1898 107.1004 125.0046 112.3821 122.6132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 13 13 13 9 9 9 15 15 15 10 10 10 15 15 15 14 14 14 25 25 25 29 29 29 30 30 30 31 31 1 1 1 11 11 11 18 18 18 1 1 1 10 10 10 18 18 18 2 2 2 9 9 9 19 19 19 4 4 4 9 9 9 20 20 20 5 5 5 11 11 11 21 21 21 2 2 2 3 3 3 17 17 17 2 2 3 3 16 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 9 9 9 13 13 13 10 10 10 15 15 15 14 14 14 15 15 15 11 11 11 12 12 12 13 13 13 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 10 11 18 6 12 22 9 14 19 3 16 17 10 23 24 2 16 17 9 12 20 11 13 21 1 12 22 8 15 2 14 19 2 14 19 2 14 19 4 12 20 4 12 20 4 12 20 3 23 24 3 23 24 3 23 24 5 13 21 5 13 21 5 13 21 1 6 22 1 6 22 1 6 22 26 27 28 26 27 28 26 27 28 7 8 7 8 7 8 -142.3145 -19.7064 98.8335 -127.9978 -5.298 114.6454 -152.2976 -30.0671 86.6499 11.9061 133.8927 -104.573 -30.5029 -151.7022 89.5007 12.5585 -109.0416 130.2232 -172.1868 -59.8214 63.0264 173.4449 60.6855 -64.0047 83.7919 -36.2073 -158.6599 -0.0705 -179.9704 57.7424 -57.8409 176.9101 -60.2868 -175.87 58.8809 175.7949 60.2117 -65.0374 155.6656 36.5551 -82.0473 -84.0429 156.8466 38.2442 39.0278 -80.0826 161.315 38.1681 157.4848 -77.8529 158.0781 -82.6051 42.0572 -76.513 42.8037 167.466 84.5733 -156.6828 -35.87 -156.9224 -38.1785 82.6342 -36.9037 81.8402 -157.347 146.3612 -90.8558 29.0546 27.9346 150.7177 -89.3719 -91.8417 30.9414 150.8518 61.7258 -176.3263 -57.137 -176.361 -54.4131 64.7762 -58.2978 63.6501 -177.1606 179.1238 -0.7789 60.2726 -119.6301 -60.096 120.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 186 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43764 LenC2= 7687 LenP2D= 25458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.86D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00235 0.00453 0.00531 0.00540 0.00757 0.00824 0.01072 0.01450 0.01745 0.02280 0.03234 0.03594 0.04182 0.04224 0.04600 0.04732 0.05056 0.05217 0.05442 0.05515 0.05761 0.05840 0.05875 0.05954 0.06053 0.06243 0.06345 0.06485 0.07625 0.07826 0.08586 0.09337 0.10374 0.10588 0.11213 0.11789 0.13416 0.15269 0.15712 0.15818 0.15968 0.15989 0.16028 0.16061 0.16109 0.16209 0.16439 0.16745 0.19339 0.20366 0.20887 0.21552 0.24952 0.26815 0.27666 0.28546 0.29788 0.29968 0.30711 0.31912 0.32751 0.33869 0.33950 0.34010 0.34124 0.34156 0.34219 0.34240 0.34272 0.34296 0.34471 0.35217 0.36050 0.37276 0.38621 0.39003 0.41107 0.42612 0.43023 0.45432 0.50667 0.51377 0.52886 0.53030 0.53202 0.94242 RFO step: Lambda=-1.60351403D-08. 1 2 0.00049605 0.00000016 0.00000092 0.00000092 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.81812 2.80241 2.82124 2.76378 2.80981 2.78010 2.76099 1.87104 2.75117 1.87228 2.70771 1.87663 2.63166 1.88341 2.36595 2.89185 2.93242 2.09084 2.94617 2.08936 2.89944 2.09306 2.92527 2.10369 2.08721 2.08509 2.08004 2.86576 2.93910 2.08216 2.07988 2.08150 1.88482 1.87493 1.86074 1.89472 1.90721 1.89741 1.90930 1.93151 1.86594 1.87780 1.98163 1.90664 1.89711 1.88431 1.82544 1.89499 2.00354 1.91076 1.93963 1.88088 2.00132 1.94587 1.80591 1.94051 1.88512 1.90670 2.00037 1.94971 1.80006 1.90567 1.89414 1.91020 1.80052 1.94763 2.00762 1.84287 1.95729 1.84485 1.91640 1.84584 1.93957 1.96547 1.94613 1.84404 1.92077 1.88876 1.91632 1.86025 2.02443 1.92800 1.92469 1.89030 1.89385 1.91498 1.91206 2.13920 1.96741 2.17608 -1.99537 0.17080 2.20596 -2.67742 -0.53223 1.57244 -2.46116 -0.32002 1.75199 0.54069 2.60841 -1.44633 0.33920 -1.75427 2.42707 -0.54601 -2.61670 1.46069 3.01480 -1.26817 0.88074 3.08052 1.07108 -1.09239 0.83568 -1.18112 2.93429 0.01249 -3.09652 1.17442 -0.85360 -3.04883 -0.92394 -2.95196 1.13600 -3.04440 1.21077 -0.98446 2.38999 0.26366 -1.75584 -1.75811 2.39875 0.37925 0.36766 -1.75867 2.50502 -0.01368 2.06451 -2.02091 2.04785 -2.15715 0.04062 -2.05517 0.02302 2.22079 1.52761 -2.62090 -0.60929 -2.71208 -0.57741 1.43420 -0.65359 1.48108 -2.79049 2.75916 -1.44512 0.66110 0.68860 2.76751 -1.40946 -1.33126 0.74765 2.85386 1.07791 -3.11189 -1.01976 3.10063 -1.08917 1.00296 -1.07310 1.02029 3.11241 -2.36920 0.80579 1.93773 -1.17047 -0.20154 2.97344 -0.00002 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00002 -0.00003 -0.00005 0.00003 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00009 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00003 -0.00002 -0.00004 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 0.00003 0.00004 0.00000 -0.00001 -0.00002 0.00003 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00004 -0.00004 -0.00001 -0.00002 -0.00004 0.00006 0.00003 -0.00004 0.00011 0.00002 -0.00008 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00000 -0.00003 -0.00003 -0.00002 0.00006 0.00007 0.00006 -0.00070 -0.00069 -0.00071 0.00019 0.00021 0.00022 -0.00085 -0.00083 -0.00088 0.00043 0.00045 0.00053 0.00009 0.00007 0.00007 0.00002 -0.00002 -0.00002 0.00022 0.00021 0.00020 0.00001 0.00012 -0.00010 -0.00010 -0.00008 -0.00013 -0.00012 -0.00010 -0.00008 -0.00007 -0.00005 -0.00007 -0.00002 -0.00009 -0.00003 0.00001 -0.00005 -0.00010 -0.00006 -0.00012 0.00093 0.00090 0.00094 0.00093 0.00091 0.00094 0.00092 0.00089 0.00093 0.00007 0.00008 0.00011 0.00004 0.00006 0.00009 0.00010 0.00011 0.00014 -0.00006 -0.00005 -0.00004 -0.00008 -0.00007 -0.00005 -0.00008 -0.00007 -0.00005 0.00007 0.00008 0.00010 0.00009 0.00011 0.00012 -0.00002 0.00000 0.00001 -0.00063 -0.00051 -0.00067 -0.00056 -0.00062 -0.00050 -0.00005 -0.00003 -0.00009 0.00000 -0.00003 0.00003 0.00002 0.00001 0.00002 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00004 -0.00001 0.00000 -0.00001 0.00005 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00006 0.00000 0.00000 0.00000 0.00005 0.00000 0.00001 -0.00004 0.00000 0.00003 0.00001 -0.00001 -0.00001 0.00003 -0.00006 0.00003 0.00001 -0.00002 0.00004 0.00003 -0.00001 0.00007 -0.00010 0.00002 0.00003 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00005 -0.00001 0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00004 -0.00003 0.00005 -0.00001 0.00003 0.00001 -0.00005 0.00002 -0.00003 0.00002 -0.00004 0.00009 -0.00004 0.00003 0.00000 -0.00001 -0.00003 0.00001 0.00000 -0.00005 0.00000 0.00006 0.00005 -0.00004 -0.00001 0.00003 0.00006 0.00000 0.00004 0.00003 -0.00006 -0.00005 -0.00010 -0.00017 -0.00004 -0.00008 -0.00004 0.00005 0.00010 0.00012 0.00030 0.00033 0.00032 0.00046 0.00048 0.00052 0.00032 0.00030 0.00033 0.00007 -0.00017 -0.00008 -0.00010 -0.00001 -0.00002 -0.00005 0.00004 -0.00003 -0.00005 0.00004 0.00005 0.00001 0.00003 0.00000 -0.00005 -0.00002 0.00001 -0.00003 0.00000 0.00001 0.00006 0.00002 -0.00001 0.00005 0.00001 0.00000 0.00005 0.00001 0.00002 -0.00001 0.00000 0.00007 0.00003 0.00005 0.00003 0.00000 0.00002 -0.00009 -0.00005 -0.00005 -0.00006 -0.00002 -0.00002 -0.00012 -0.00008 -0.00008 0.00048 0.00047 0.00046 0.00046 0.00045 0.00044 0.00052 0.00051 0.00050 0.00048 0.00024 0.00041 0.00017 0.00041 0.00017 -0.00008 -0.00001 -0.00013 -0.00005 -0.00001 0.00006 0.00004 0.00000 0.00002 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00007 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00006 0.00000 0.00000 0.00000 0.00007 -0.00004 0.00009 -0.00005 0.00001 0.00004 0.00000 0.00002 0.00000 0.00006 -0.00007 -0.00001 0.00000 -0.00002 0.00002 0.00005 0.00000 0.00007 -0.00012 0.00002 0.00000 -0.00005 0.00000 0.00001 0.00003 -0.00001 -0.00003 -0.00003 0.00004 0.00003 0.00002 0.00004 0.00000 -0.00004 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00005 -0.00007 0.00012 -0.00001 0.00001 -0.00007 0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00004 -0.00001 0.00005 0.00001 -0.00006 -0.00003 0.00009 0.00012 0.00006 -0.00066 -0.00067 -0.00076 0.00013 0.00010 0.00005 -0.00089 -0.00091 -0.00092 0.00048 0.00055 0.00065 0.00038 0.00040 0.00039 0.00049 0.00047 0.00049 0.00054 0.00051 0.00053 0.00007 -0.00006 -0.00019 -0.00020 -0.00009 -0.00015 -0.00016 -0.00006 -0.00011 -0.00012 -0.00001 -0.00001 -0.00002 -0.00006 -0.00003 -0.00004 -0.00007 -0.00008 -0.00009 -0.00013 0.00094 0.00097 0.00096 0.00093 0.00096 0.00095 0.00092 0.00095 0.00094 0.00009 0.00007 0.00012 0.00011 0.00009 0.00014 0.00014 0.00011 0.00016 -0.00015 -0.00010 -0.00009 -0.00015 -0.00009 -0.00008 -0.00020 -0.00015 -0.00013 0.00055 0.00055 0.00055 0.00055 0.00055 0.00056 0.00050 0.00050 0.00051 -0.00015 -0.00028 -0.00026 -0.00039 -0.00020 -0.00033 2.81803 2.80239 2.82112 2.76373 2.80980 2.78016 2.76103 1.87105 2.75118 1.87228 2.70775 1.87663 2.63165 1.88341 2.36597 2.89183 2.93241 2.09084 2.94624 2.08937 2.89946 2.09306 2.92526 2.10368 2.08721 2.08509 2.08006 2.86576 2.93904 2.08217 2.07988 2.08150 1.88488 1.87490 1.86083 1.89467 1.90722 1.89745 1.90930 1.93154 1.86594 1.87785 1.98156 1.90663 1.89712 1.88429 1.82546 1.89505 2.00353 1.91083 1.93952 1.88090 2.00131 1.94582 1.80591 1.94052 1.88515 1.90669 2.00034 1.94969 1.80010 1.90569 1.89416 1.91024 1.80052 1.94759 2.00763 1.84289 1.95725 1.84486 1.91642 1.84583 1.93957 1.96544 1.94614 1.84408 1.92070 1.88888 1.91631 1.86026 2.02435 1.92803 1.92470 1.89029 1.89383 1.91496 1.91206 2.13916 1.96740 2.17613 -1.99536 0.17073 2.20594 -2.67733 -0.53210 1.57250 -2.46183 -0.32069 1.75122 0.54082 2.60852 -1.44628 0.33831 -1.75518 2.42614 -0.54553 -2.61614 1.46134 3.01519 -1.26778 0.88113 3.08100 1.07155 -1.09189 0.83622 -1.18060 2.93482 0.01256 -3.09658 1.17423 -0.85379 -3.04892 -0.92410 -2.95212 1.13594 -3.04451 1.21065 -0.98448 2.38997 0.26364 -1.75589 -1.75814 2.39871 0.37918 0.36758 -1.75876 2.50490 -0.01275 2.06547 -2.01995 2.04877 -2.15619 0.04157 -2.05425 0.02397 2.22173 1.52770 -2.62083 -0.60918 -2.71197 -0.57732 1.43434 -0.65346 1.48120 -2.79033 2.75901 -1.44522 0.66101 0.68846 2.76742 -1.40954 -1.33146 0.74750 2.85373 1.07846 -3.11134 -1.01921 3.10118 -1.08862 1.00351 -1.07260 1.02079 3.11292 -2.36934 0.80551 1.93747 -1.17086 -0.20175 2.97311 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.002010 0.000496 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.645203e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 16 9 13 10 15 14 15 11 25 12 29 13 30 17 31 17 10 11 18 14 19 12 20 13 21 22 23 24 16 17 26 27 28 1.4913 1.483 1.4929 1.4625 1.4869 1.4712 1.4611 0.9901 1.4559 0.9908 1.4329 0.9931 1.3926 0.9967 1.252 1.5303 1.5518 1.1064 1.559 1.1056 1.5343 1.1076 1.548 1.1132 1.1045 1.1034 1.1007 1.5165 1.5553 1.1018 1.1006 1.1015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 9 10 14 11 12 13 17 1 1 1 10 10 11 2 2 2 9 9 14 4 4 4 9 9 12 5 5 5 11 11 13 1 1 1 6 6 12 3 3 3 10 10 23 2 2 2 3 3 16 15 15 15 26 26 27 7 7 8 1 2 3 4 5 6 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 13 15 15 25 29 30 31 10 11 18 11 18 18 9 14 19 14 19 19 9 12 20 12 20 20 11 13 21 13 21 21 6 12 22 12 22 22 10 23 24 23 24 24 3 16 17 16 17 17 26 27 28 27 28 28 8 15 15 107.992 107.4257 106.6125 108.5596 109.2752 108.7137 109.3949 110.6677 106.9105 107.5899 113.539 109.2421 108.6966 107.9628 104.5898 108.5751 114.7942 109.4786 111.1329 107.7665 114.6671 111.4901 103.4709 111.1832 108.0095 109.2461 114.6127 111.7104 103.1358 109.1867 108.5264 109.4464 103.1623 111.5911 115.0282 105.5884 112.1442 105.702 109.8017 105.7587 111.1289 112.6129 111.5051 105.6554 110.0521 108.2178 109.797 106.5845 115.991 110.4664 110.2767 108.3064 108.5097 109.7201 109.5529 122.5669 112.7244 124.68 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 13 13 13 9 9 9 15 15 15 10 10 10 15 15 15 14 14 14 25 25 25 29 29 29 30 30 30 31 31 1 1 1 11 11 11 18 18 18 1 1 1 10 10 10 18 18 18 2 2 2 9 9 9 19 19 19 4 4 4 9 9 9 20 20 20 5 5 5 11 11 11 21 21 21 2 2 2 3 3 3 17 17 17 2 2 3 3 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 9 9 9 13 13 13 10 10 10 15 15 15 14 14 14 15 15 15 11 11 11 12 12 12 13 13 13 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 10 11 18 6 12 22 9 14 19 3 16 17 10 23 24 2 16 17 9 12 20 11 13 21 1 12 22 8 15 2 14 19 2 14 19 2 14 19 4 12 20 4 12 20 4 12 20 3 23 24 3 23 24 3 23 24 5 13 21 5 13 21 5 13 21 1 6 22 1 6 22 1 6 22 26 27 28 26 27 28 26 27 28 7 8 7 8 7 -114.3265 9.786 126.3924 -153.4049 -30.4943 90.0941 -141.0143 -18.3358 100.3816 30.9792 149.451 -82.8684 19.4345 -100.5121 139.0607 -31.284 -149.9257 83.6915 172.7356 -72.661 50.4629 176.5007 61.3683 -62.5891 47.881 -67.673 168.1225 0.7155 -177.4176 67.2892 -48.9076 -174.685 -52.9379 -169.1347 65.0878 -174.4313 69.372 -56.4055 136.9362 15.1063 -100.602 -100.7322 137.438 21.7297 21.0655 -100.7644 143.5273 -0.784 118.2875 -115.7894 117.333 -123.5955 2.3276 -117.7526 1.3188 127.2419 87.5256 -150.1667 -34.91 -155.3909 -33.0832 82.1735 -37.448 84.8597 -159.8835 158.0882 -82.7991 37.8782 39.4541 158.5667 -80.756 -76.2756 42.837 163.5143 61.7597 -178.2982 -58.428 177.653 -62.4049 57.4652 -61.4841 58.4581 178.3282 -135.745 46.1683 111.0238 -67.0629 -11.5476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.09149999999988 AuxInfo=1/0/N:16,14,10,11,12,9,13,17,15,4,5,6,7,8,3,1,2/CRV:8.3,14.1/rA:31OOOOOOOO1CCCCCCCCC3HHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s4s9;s5s11;s1s6s12;s3s10;s2s3;s15;s7s8s15;s9;s10;s11;s12;s13;s14;s14;s4;s16;s16;s16;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.823565 0.000000 4.002094 2.344428 0.000000 3.582997 3.871415 5.462487 0.000000 3.564470 4.820960 6.887457 3.104840 0.000000 2.367510 5.041433 6.329715 4.660653 3.180198 0.000000 6.200343 3.589666 2.759694 6.893062 8.316575 8.492939 0.000000 5.404107 2.631311 3.303146 5.128437 6.662485 7.581462 2.286163 0.000000 1.436932 2.424823 3.668550 2.421067 3.597812 3.414386 5.745661 4.654584 0.000000 2.417055 1.431060 2.303899 3.197699 4.783920 4.724313 4.277078 3.389104 1.517871 0.000000 2.358364 2.960976 4.797325 1.414233 2.413504 3.590129 6.374873 4.796256 1.519205 2.537407 0.000000 2.380722 4.058382 5.856456 2.426422 1.416292 2.435869 7.621863 6.162936 2.340712 3.709540 1.511213 0.000000 1.437951 3.753376 5.336443 3.614420 2.428978 1.420123 7.292539 6.223221 2.330154 3.571696 2.354265 1.522014 0.000000 2.931931 2.303272 1.428829 4.554332 6.016635 5.222158 4.090552 4.039042 2.539234 1.509807 3.893497 4.826740 4.336883 0.000000 3.847457 1.427494 1.428656 5.156079 6.227759 6.123628 2.372602 2.390373 3.579328 2.262600 4.348827 5.430234 4.953286 2.260022 0.000000 4.277938 2.410726 2.421274 6.265721 6.703662 6.290642 2.891379 3.439250 4.485993 3.465261 5.229203 6.033142 5.247080 3.254801 1.518255 0.000000 5.126835 2.375956 2.348028 5.605209 6.998758 7.397467 1.354731 1.221663 4.582769 3.172076 5.071715 6.344257 6.127833 3.384292 1.499100 2.487171 0.000000 2.058867 3.363547 4.110242 2.557495 4.121980 3.625035 6.389162 5.400456 1.097824 2.145681 2.166450 2.750797 2.888983 2.787410 4.344499 5.331773 5.309894 0.000000 3.372614 2.049641 2.692947 2.965838 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22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13233 0.85933 0.94464 0.89924 1.12330 1.12487 1.19369 0.30091 0.34260 0.30565 1.13233 0.85930 0.94214 0.93003 1.03072 1.32796 1.08523 0.23324 0.43352 0.28022 1.13234 0.85931 0.94679 0.90769 1.09573 1.30343 1.04182 0.29933 0.42989 0.21751 1.13225 0.85954 0.94076 0.90025 1.26392 1.04635 1.16708 0.44284 0.25982 0.40727 1.13227 0.85951 0.94286 0.90316 1.12908 1.19994 1.14276 0.31923 0.42979 0.35384 1.13232 0.85946 0.95062 0.87801 1.11781 1.20062 1.14402 0.33620 0.42763 0.32715 1.13229 0.85943 0.95233 0.86861 1.01175 1.20023 1.26564 0.19911 0.39809 0.49833 1.13250 0.85918 0.97733 0.83764 1.29644 1.09157 1.00616 0.43153 0.20786 0.35728 1.17433 0.81393 0.74342 0.57122 0.91169 0.77203 0.91461 0.07505 0.02792 0.09329 1.17433 0.81393 0.74944 0.54146 0.90522 0.95619 0.74399 0.04828 0.13353 0.02761 1.17429 0.81398 0.74290 0.55893 0.90732 0.81402 0.88856 0.04445 0.07145 0.15357 1.17431 0.81398 0.74411 0.54774 0.91028 0.87377 0.82551 0.18992 0.11156 0.08698 1.17447 0.81403 0.76245 0.50813 0.73921 0.83493 0.94615 0.04671 0.09111 0.21848 1.17429 0.81408 0.74643 0.61170 0.73548 0.95447 0.95275 0.06613 0.12495 0.20581 1.17445 0.81376 0.77014 0.40199 0.79346 0.88884 0.82654 0.00640 0.05486 -0.02423 1.17417 0.81422 0.72888 0.68905 0.95176 0.89815 0.89564 0.22676 0.18702 0.16331 1.17454 0.81384 0.81415 0.16455 0.83887 0.91424 0.73136 0.09755 0.11569 0.19446 0.51907 0.24649 0.51761 0.21010 0.51364 0.19143 0.51966 0.22853 0.51850 0.22913 0.51807 0.24508 0.51669 0.23868 0.49293 0.14306 0.51069 0.25948 0.50814 0.24173 0.51009 0.24467 0.49423 0.14384 0.49822 0.16430 0.47765 0.13828 2.3193 0.2673 -0.9752 2.5301 -75.5449 -109.8654 -96.3923 2.0651 -6.1143 0.4594 18.3893 -15.9312 -2.4581 2.0651 -6.1143 0.4594 15.0426 18.4147 -2.6385 -12.1212 48.8343 8.4558 -3.9943 -12.4360 -5.0121 14.9220 -3183.8256 -937.0174 -529.3488 -195.9625 -95.7659 101.4234 9.1694 27.6963 21.4277 -905.7346 -759.3961 -267.1023 17.7699 -23.0958 -31.8059 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.09149999999988 AuxInfo=1/0/N:16,14,10,11,12,9,13,17,15,4,5,6,7,8,3,1,2/CRV:8.3,14.1/rA:31OOOOOOOO1CCCCCCCCC3HHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s4s9;s5s11;s1s6s12;s3s10;s2s3;s15;s7s8s15;s9;s10;s11;s12;s13;s14;s14;s4;s16;s16;s16;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.961300 0.000000 3.532087 2.337637 0.000000 3.575473 4.021049 5.751932 0.000000 3.686940 4.445481 6.332778 3.221759 0.000000 2.380577 4.713819 5.415803 4.837884 3.259927 0.000000 6.264978 3.555439 3.354628 7.257567 7.755968 7.929739 0.000000 5.382418 2.904140 3.023197 5.709775 7.107815 7.478001 2.320333 0.000000 1.491283 2.445374 3.547063 2.434396 3.685388 3.622703 5.828982 4.514366 0.000000 2.485292 1.492938 2.428206 3.381837 4.715924 4.723255 4.413251 3.009780 1.530302 0.000000 2.445028 2.901721 4.708388 1.461052 2.438495 3.714028 6.368116 5.167856 1.551768 2.578094 0.000000 2.375062 3.790274 5.389731 2.521895 1.455855 2.515173 7.313701 6.426147 2.423097 3.691964 1.534320 0.000000 1.482969 3.395626 4.483102 3.706388 2.528432 1.432861 6.774361 6.189321 2.406104 3.449742 2.414523 1.547984 0.000000 2.949673 2.414974 1.486885 4.770231 5.988090 5.210215 4.290412 3.069640 2.602592 1.559047 3.980381 4.846016 4.203904 0.000000 3.829790 1.462528 1.471164 5.429421 5.760149 5.533637 2.455959 2.490468 3.605259 2.382353 4.328592 5.101208 4.401649 2.371903 0.000000 4.427725 2.441245 2.444447 6.371406 5.935516 5.548137 2.771778 3.779360 4.582076 3.668281 5.092388 5.518944 4.614899 3.659545 1.516495 0.000000 5.112106 2.445449 2.426824 6.002562 6.819163 6.987535 1.392613 1.252006 4.536835 3.070685 5.174580 6.222562 5.765945 3.043313 1.555303 2.604986 0.000000 2.108403 3.407178 4.163579 2.417834 4.351250 4.166247 6.574710 4.983434 1.106426 2.163794 2.175523 3.005659 3.175266 2.923821 4.452707 5.554963 5.220301 0.000000 3.436852 2.122012 3.171303 3.232492 5.170291 5.654469 4.486641 2.633811 2.166255 1.105644 2.864452 4.247730 4.332230 2.212694 2.963996 4.363673 3.113143 2.469159 0.000000 3.055571 2.423394 4.591089 2.132396 2.500740 4.226613 5.693572 4.709095 2.208368 2.629213 1.107598 2.152147 2.839706 4.129126 3.877105 4.530247 4.618699 3.037509 2.829287 0.000000 2.736958 4.690107 6.076040 2.622703 2.134906 2.660729 8.244556 7.179892 2.840027 4.305812 2.171658 1.113225 2.175000 5.346415 5.978540 6.486722 7.082388 3.032743 4.800516 3.053534 0.000000 2.150488 3.026318 4.220351 4.280131 2.696134 2.030663 6.152927 5.917463 2.931545 3.552214 2.852724 2.214753 1.104505 4.291870 3.893274 3.811239 5.308672 3.898583 4.466382 2.850441 3.099184 0.000000 3.943297 3.161999 2.130691 5.239837 6.873847 6.259402 4.325626 2.756112 3.365102 2.210941 4.694975 5.731194 5.236840 1.103385 2.967052 4.367665 3.093721 3.439708 2.355522 4.828409 6.171207 5.357242 0.000000 2.568719 3.155796 2.076383 4.971722 6.048578 4.733646 5.260286 4.165743 2.650861 2.227523 4.173222 4.772728 3.970931 1.100712 3.199093 4.245682 4.082242 2.782826 3.005491 4.552700 5.104121 4.241637 1.821939 0.000000 4.341982 4.553457 6.495934 0.990113 3.046010 5.288531 7.691529 6.247117 3.298149 4.155819 2.008950 2.807970 4.192127 5.622933 5.999500 6.831643 6.517269 3.398927 3.948796 2.339335 2.948999 4.659613 6.097843 5.886995 0.000000 4.996057 2.717809 3.405466 6.451358 5.796373 5.939054 2.822913 4.031336 5.009402 4.148078 5.204554 5.638600 4.937701 4.463436 2.163862 1.101833 2.883706 6.042161 4.696643 4.445832 6.688914 4.024648 5.130656 5.135308 6.761809 0.000000 5.277746 3.397946 2.720239 7.386874 7.016286 6.390316 2.609061 4.085084 5.492129 4.471351 6.133954 6.564484 5.569119 4.139440 2.160555 1.100626 2.857284 6.395909 5.124400 5.603413 7.499386 4.784034 4.701438 4.697176 7.883124 1.787567 0.000000 3.855104 2.657974 2.650604 6.247609 5.443222 4.643161 3.855931 4.605106 4.343166 3.765030 4.862098 4.999189 3.891577 3.755780 2.135966 1.101482 3.527437 5.339064 4.652710 4.442417 5.926411 3.046926 4.651962 4.076706 6.728247 1.801758 1.798920 0.000000 4.084862 5.171642 6.895753 4.087358 0.990769 3.019994 8.446037 7.937945 4.381505 5.478101 3.303852 2.013315 2.736281 6.629985 6.393600 6.405068 7.562081 5.018271 6.033255 3.438807 2.422913 2.896059 7.576386 6.576044 3.924518 6.285165 7.451034 5.779433 0.000000 2.473213 5.204821 5.760399 4.812825 3.721724 0.993069 8.496158 7.827384 3.678605 4.932096 3.905112 2.764110 1.988049 5.339205 6.053680 6.246446 7.458594 3.958745 5.811813 4.628929 2.515999 2.858397 6.320556 4.719651 5.339385 6.716650 7.064507 5.381458 3.511930 0.000000 7.055063 4.304100 4.114136 7.747995 8.495748 8.822912 0.996660 2.400306 6.480091 5.009436 6.998469 8.058576 7.622981 4.884640 3.322519 3.766722 1.963294 7.140466 4.888025 6.314030 8.966540 7.048089 4.716569 5.901173 8.158060 3.749205 3.564009 4.849973 9.235875 9.354725 0.000000 0.8195297 0.2744825 0.2556815 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 193 193 193 193 193 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43764 LenC2= 7730 LenP2D= 25599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.23D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 192 192 192 192 192 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -951.599330453146 -951.717412418101 -0.118081964956 -951.846959651863 -0.129547233762 -950.780019973508 1.066939678355 -951.825004322907 -1.044984349399 -951.952767245281 -0.127762922374 -951.953528529345 -0.000761284064 -951.953870257025 -0.000341727680 -951.953899877358 -0.000029620332 -951.954078562930 -0.000178685573 -951.954077318489 0.000001244442 -951.954079077882 -0.000001759393 -951.954079056168 0.000000021714 -951.954079125258 -0.000000069090 -951.954079126293 -0.000000001035 -951.954079126370 -0.000000000076 -951.954079126389 -0.000000000019 -951.954079126 17 9.494621339188e+02 -4.999824713813e+03 1.716635248267e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.12479267e-01 1.05171438e-01 -3.83679559e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007791850 -0.022453076 -0.000170304 0.009137463 -0.002742147 0.020127699 -0.022668512 -0.004060382 -0.020416980 -0.005553272 0.012558674 -0.029427711 0.000744831 0.022897297 0.015946938 0.005340359 -0.014696206 0.017826009 -0.019104805 -0.017844218 -0.000693412 0.002444362 0.044308405 0.004782705 -0.018635729 0.011008491 -0.010688879 0.019680333 0.006967613 -0.018580486 0.006782780 0.002674778 0.002664469 -0.010481931 -0.004215806 0.009916827 0.006659503 -0.007342092 0.008574880 0.015133170 -0.017117211 -0.020718600 -0.020804281 -0.016051723 0.038119686 0.002268248 -0.009220705 0.009152930 0.002531969 -0.004118739 -0.002604683 0.000983433 0.006827894 -0.009341329 0.002823480 0.006877403 -0.008332921 -0.004261869 -0.007408145 0.010216415 0.000092593 -0.004688312 -0.015561258 0.002825281 -0.002177842 0.006155875 -0.003794131 0.001158840 -0.005429331 0.011075543 -0.003832862 0.001357412 0.006964099 0.014400962 0.004718748 0.000059467 0.003480559 0.005024631 -0.005400221 0.002306624 -0.002423409 0.005732263 -0.001659489 -0.002352101 0.015119069 -0.004283246 0.009793907 0.008584811 -0.001164045 -0.017828645 -0.006486456 0.009608705 0.000190918 0.044308405 0.012445300 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -951.991737771922 -951.991780453232 -0.000042681311 -951.991780436930 0.000000016302 -951.991780835899 -0.000000398968 -951.991780908033 -0.000000072134 -951.991780951731 -0.000000043698 -951.991780952520 -0.000000000789 -951.991780952592 -0.000000000073 -951.991780952554 0.000000000039 -951.991780953 9 9.479375884742e+02 -4.976837975184e+03 1.706363334769e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.826379 -18.788936 -18.785756 -18.784375 -18.780729 -18.780381 -18.779284 -18.774808 -10.047031 -10.028693 -10.006682 -9.967384 -9.967018 -9.966610 -9.966383 -9.953598 -9.894797 -1.035106 -1.001073 -0.986554 -0.952373 -0.950058 -0.941591 -0.927092 -0.912391 -0.747609 -0.715487 -0.688360 -0.641998 -0.618462 -0.593536 -0.561947 -0.551434 -0.537619 -0.507417 -0.490327 -0.474878 -0.459967 -0.442706 -0.437381 -0.435582 -0.427616 -0.415898 -0.408802 -0.396974 -0.389972 -0.380094 -0.364652 -0.358647 -0.350755 -0.348150 -0.344024 -0.323133 -0.314248 -0.310838 -0.306828 -0.293496 -0.288746 -0.280623 -0.264949 -0.261610 -0.244177 -0.237734 -0.234059 -0.222315 -0.214635 -0.073146 0.009810 0.020631 0.026190 0.029558 0.043100 0.063073 0.076090 0.080570 0.095923 0.100847 0.103442 0.116219 0.118568 0.125599 0.127528 0.132062 0.146491 0.157213 0.163567 0.168724 0.177407 0.183594 0.191539 0.197281 0.203333 0.212655 0.218486 0.224396 0.226987 0.236760 0.247886 0.270788 0.276161 0.288949 0.293859 0.304435 0.312418 0.321704 0.335824 0.342160 0.345616 0.358674 0.367359 0.381031 0.393226 0.400889 0.411144 0.413224 0.421417 0.425125 0.430634 0.437375 0.454882 0.456038 0.497030 0.521650 0.524066 0.551148 0.579786 0.597482 0.616982 0.625369 0.639427 0.659393 0.668811 0.701565 0.728697 0.749732 0.756273 0.771901 0.783034 0.801279 0.819931 0.835442 0.838346 0.853280 0.866772 0.878421 0.886917 0.905643 0.916658 0.922365 0.942165 0.949856 0.959673 0.971373 0.989668 1.007013 1.035695 1.047839 1.064299 1.076325 1.084652 1.093932 1.107279 1.127920 1.142325 1.154877 1.170717 1.174777 1.211495 1.292613 1.308935 1.321960 1.378848 1.457322 1.562874 1.614658 1.676665 1.704626 1.747240 1.773362 1.812813 1.845579 22.329841 22.420652 22.490475 22.536558 22.555859 22.568350 22.622999 22.636611 22.648755 41.436869 41.457206 41.499965 41.520733 41.526878 41.533398 41.557306 41.571549 29.115893 29.116493 29.116743 29.117617 29.118218 29.116898 29.117097 29.118180 15.956902 15.960395 15.960321 15.957539 15.957589 15.958176 15.956734 15.957698 15.954456 2.453662 2.315997 2.337191 2.526388 2.860188 2.586545 2.653300 2.785576 1.634466 1.856862 1.731764 1.757856 1.718148 1.713583 1.726939 1.779129 1.767664 1.409816 1.656969 1.676159 1.693276 1.455567 1.617391 1.758369 2.054954 1.636411 1.571329 1.641083 1.523488 1.635696 1.578627 1.756718 1.845595 1.407326 1.450056 2.180484 1.973105 2.206929 2.253251 2.346553 2.420807 2.185175 2.274948 2.382974 2.320511 2.295982 2.319076 2.377242 2.300718 2.425914 1.885569 1.946961 1.769893 1.618187 1.797362 1.869874 2.029180 1.669832 1.793744 1.896605 2.058457 1.964562 1.568044 1.990076 1.726722 1.741795 1.589541 1.859400 1.696076 1.841438 2.024351 1.577448 2.127619 1.829964 2.006372 1.758238 1.656351 1.684500 1.997087 2.054028 2.449168 1.447967 1.527137 2.028184 2.153846 1.552737 1.562454 1.724625 1.902820 2.127622 1.859353 1.895975 2.438182 2.142907 2.056955 1.959487 2.121302 2.067372 1.984790 1.894897 2.185934 2.290061 1.877514 2.993271 2.296768 1.915524 1.730111 2.044347 2.155871 2.422749 2.431112 2.429844 2.553165 2.575428 2.402648 2.304756 2.638093 2.654432 2.642675 2.897827 2.781684 2.700628 2.864104 3.094717 2.683635 3.029820 2.829476 2.944828 3.090425 2.855589 2.897152 2.964617 2.836663 2.962526 2.834856 2.863456 2.865184 2.662977 2.900869 2.841087 2.817388 2.959531 2.803166 2.761890 2.704895 2.916265 2.759076 2.837156 2.799892 2.865426 2.950659 2.987462 3.142509 3.117648 3.484571 3.511545 4.840169 4.366346 4.932227 5.159526 5.086969 5.170779 5.188308 5.438104 57.411584 57.410742 57.409074 57.398440 57.404708 57.393786 57.387118 57.383084 57.380723 105.854616 105.854444 105.846971 105.845972 105.842796 105.841141 105.844751 105.844510 9.479375884741D+02 PT5520.500S Tue Jul 4 19:23:20 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O O O O O C C C C C C C C C H H H H H H H H H H H H H H -0.226560 -0.254691 -0.233849 -0.420072 -0.412439 -0.373824 -0.385806 -0.197491 -0.097478 -0.093975 -0.169472 -0.278164 -0.135677 -0.386076 0.293783 -0.728978 0.140768 0.234445 0.272295 0.294930 0.251807 0.252363 0.236845 0.244625 0.364013 0.229830 0.250135 0.245245 0.361922 0.337480 0.384065 0.00000 -18.78038 -18.77928 -18.77481 -10.04703 -10.02869 -10.00668 -9.96738 -9.96702 -9.96661 -9.96638 -9.95360 -9.89480 -1.03511 -1.00107 -0.98655 -0.95237 -0.95006 -0.94159 -0.92709 -0.91239 -0.74761 -0.71549 -0.68836 -0.64200 -0.61846 -0.59354 -0.56195 -0.55143 -0.53762 -0.50742 -0.49033 -0.47488 -0.45997 -0.44271 -0.43738 -0.43558 -0.42762 -0.41590 -0.40880 -0.39697 -0.38997 -0.38009 -0.36465 -0.35865 -0.35076 -0.34815 -0.34402 -0.32313 -0.31425 -0.31084 -0.30683 -0.29350 -0.28875 -0.28062 -0.26495 -0.26161 -0.24418 -0.23773 -0.23406 -0.22232 -0.21464 -0.07315 0.00981 0.02063 0.02619 0.02956 0.04310 0.06307 0.07609 0.08057 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13244 0.85928 0.94912 0.91615 1.23861 1.07243 1.08495 0.40949 0.32529 0.27522 1.13243 0.85926 0.94480 0.94629 1.08835 1.26638 1.04553 0.30124 0.41196 0.29823 1.13247 0.85922 0.95301 0.92962 1.26291 1.12750 0.99735 0.42606 0.34959 0.20360 1.13234 0.85946 0.94514 0.91596 1.28482 1.03183 1.12433 0.48043 0.26918 0.40228 1.13234 0.85948 0.94476 0.91610 1.20226 1.18543 1.05526 0.39849 0.43855 0.30769 1.13235 0.85945 0.94955 0.89301 1.14387 1.17006 1.13197 0.36807 0.40577 0.35412 1.13237 0.85935 0.95595 0.88676 1.02276 1.21667 1.20474 0.24339 0.44797 0.43381 1.13254 0.85915 0.97690 0.85555 1.26900 1.05152 1.05491 0.43926 0.30848 0.29012 1.17444 0.81391 0.74207 0.60449 0.89034 0.72510 0.93791 0.06764 0.02203 0.15596 1.17447 0.81394 0.75047 0.55809 0.89629 0.95228 0.69754 0.02552 0.16814 0.02143 1.17439 0.81404 0.74079 0.56890 0.88946 0.80170 0.87392 0.05501 0.08545 0.13848 1.17441 0.81400 0.74297 0.54683 0.91562 0.86863 0.77886 0.19024 0.08072 0.04161 1.17458 0.81401 0.76282 0.52534 0.80803 0.82256 0.84312 0.09235 0.07096 0.19985 1.17441 0.81411 0.74673 0.63853 0.88162 0.88091 0.82684 0.14062 0.13244 0.11519 1.17464 0.81378 0.76922 0.45909 0.78294 0.78430 0.86990 0.03978 0.05202 -0.00310 1.17417 0.81426 0.72701 0.70194 0.95420 0.91863 0.86674 0.21282 0.19349 0.13267 1.17471 0.81393 0.81844 0.20915 0.83644 0.80087 0.78013 0.10029 0.14336 0.10764 0.51155 0.23742 0.51182 0.21388 0.50986 0.21741 0.51042 0.26224 0.51382 0.23973 0.51400 0.25492 0.51186 0.23954 0.48538 0.15692 0.50601 0.26623 0.50533 0.25227 0.50585 0.25139 0.48427 0.15923 0.48175 0.16688 0.47115 0.14797 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O O O O O C C C C C C C C C H H H H H H H H H H H H H H -0.262975 -0.294481 -0.241330 -0.445767 -0.440343 -0.408225 -0.403783 -0.237420 -0.133889 -0.058175 -0.142139 -0.153898 -0.113619 -0.351391 0.257414 -0.695927 0.215045 0.251025 0.274306 0.272734 0.227345 0.246452 0.231080 0.248600 0.357701 0.227757 0.242406 0.242758 0.356496 0.351364 0.380881 0.00000 3.61800381e-01 4.56102456e-01 1.02954411e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9196 1.1593 0.2617 1.5027 -78.8961 -106.6860 -98.0539 -1.5904 -4.1422 3.7743 15.6492 -12.1407 -3.5086 -1.5904 -4.1422 3.7743 -19.7443 55.1586 9.2238 -0.6502 21.4288 24.7973 -5.2080 -6.7431 7.0849 5.3136 -2938.1601 -873.2419 -728.3147 -221.7521 -69.0995 -1.4200 91.0243 16.9317 77.5127 -788.8513 -769.1944 -308.3714 97.6590 -64.2638 -34.8144 0 -951.991781 6.315E-9 1.24E-5 11.6348103,-9.0262862,-2.6085241,-1.1824184,-3.0796274,2.8061151 C01 [X(C9H14O8)] 0.3618004 0.4561025 0.1029544 @ -0.000010973 0.000026600 0.000001665 0.000025015 0.000009920 -0.000024940 -0.000007188 -0.000002176 -0.000010149 -0.000002579 0.000012559 -0.000016737 -0.000002621 -0.000006756 0.000006426 0.000002564 -0.000015037 -0.000004782 -0.000000212 0.000011298 0.000012727 -0.000012204 0.000027578 -0.000007540 0.000005301 -0.000033548 -0.000007509 0.000010697 0.000014522 0.000052921 -0.000005903 -0.000011510 0.000008267 -0.000002991 -0.000002490 -0.000016373 0.000001841 -0.000005551 0.000004345 -0.000009466 -0.000005355 -0.000016721 -0.000031395 0.000018546 0.000002807 0.000006039 0.000007549 -0.000001916 0.000025704 -0.000040310 0.000010835 -0.000003373 0.000001262 0.000001819 -0.000009411 -0.000005807 -0.000006392 -0.000000344 0.000001971 -0.000005268 0.000001339 -0.000007691 0.000002905 -0.000001397 0.000003460 -0.000002126 0.000000597 -0.000003197 0.000003600 0.000000712 -0.000004128 0.000004195 0.000009205 -0.000005378 0.000000600 -0.000004131 0.000001213 0.000003582 0.000000819 0.000002294 0.000004119 -0.000000144 0.000005096 0.000002582 0.000007791 0.000001053 -0.000007066 0.000004681 -0.000003337 0.000000842 0.000002028 0.000007350 0.000003283 236.09149999999988 AuxInfo=1/0/N:16,14,10,11,12,9,13,17,15,4,5,6,7,8,3,1,2/CRV:8.3,14.1/rA:31OOOOOOOO1CCCCCCCCC3HHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s4s9;s5s11;s1s6s12;s3s10;s2s3;s15;s7s8s15;s9;s10;s11;s12;s13;s14;s14;s4;s16;s16;s16;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000130092 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H14O8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.09149999999988 0 1 AuxInfo=1/0/N:16,14,10,11,12,9,13,17,15,4,5,6,7,8,3,1,2/CRV:8.3,14.1/rA:31OOOOOOOO1CCCCCCCCC3HHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s4s9;s5s11;s1s6s12;s3s10;s2s3;s15;s7s8s15;s9;s10;s11;s12;s13;s14;s14;s4;s16;s16;s16;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7127.inp" -scrdir="/scratch/" chk=000130092-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000130092 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000252 0.000077 0.109744 0.031015 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.055594e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1370.5453379721 198 464 198 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.09149999999988 AuxInfo=1/0/N:16,14,10,11,12,9,13,17,15,4,5,6,7,8,3,1,2/CRV:8.3,14.1/rA:31OOOOOOOO1CCCCCCCCC3HHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s4s9;s5s11;s1s6s12;s3s10;s2s3;s15;s7s8s15;s9;s10;s11;s12;s13;s14;s14;s4;s16;s16;s16;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.961299 0.000000 3.532087 2.337637 0.000000 3.575473 4.021049 5.751933 0.000000 3.686940 4.445481 6.332779 3.221759 0.000000 2.380576 4.713818 5.415803 4.837883 3.259926 0.000000 6.264978 3.555438 3.354627 7.257567 7.755967 7.929738 0.000000 5.382417 2.904140 3.023197 5.709775 7.107814 7.478000 2.320334 0.000000 1.491283 2.445374 3.547063 2.434397 3.685389 3.622702 5.828982 4.514365 0.000000 2.485291 1.492937 2.428207 3.381837 4.715924 4.723254 4.413251 3.009780 1.530301 0.000000 2.445028 2.901720 4.708388 1.461053 2.438495 3.714028 6.368115 5.167855 1.551769 2.578093 0.000000 2.375062 3.790274 5.389731 2.521895 1.455856 2.515172 7.313701 6.426147 2.423097 3.691964 1.534321 0.000000 1.482969 3.395625 4.483102 3.706388 2.528433 1.432860 6.774360 6.189320 2.406104 3.449741 2.414523 1.547984 0.000000 2.949673 2.414973 1.486885 4.770231 5.988090 5.210214 4.290411 3.069639 2.602591 1.559047 3.980381 4.846016 4.203903 0.000000 3.829789 1.462528 1.471164 5.429421 5.760149 5.533636 2.455959 2.490468 3.605258 2.382353 4.328591 5.101208 4.401648 2.371902 0.000000 4.427725 2.441245 2.444446 6.371406 5.935516 5.548136 2.771777 3.779360 4.582075 3.668280 5.092387 5.518944 4.614898 3.659545 1.516495 0.000000 5.112105 2.445449 2.426823 6.002562 6.819163 6.987534 1.392613 1.252006 4.536835 3.070685 5.174580 6.222562 5.765945 3.043312 1.555304 2.604986 0.000000 2.108404 3.407178 4.163579 2.417834 4.351250 4.166247 6.574710 4.983434 1.106426 2.163794 2.175523 3.005660 3.175266 2.923821 4.452707 5.554962 5.220301 0.000000 3.436852 2.122012 3.171303 3.232492 5.170291 5.654468 4.486640 2.633811 2.166255 1.105645 2.864452 4.247731 4.332230 2.212693 2.963995 4.363672 3.113142 2.469159 0.000000 3.055571 2.423393 4.591089 2.132396 2.500740 4.226613 5.693571 4.709094 2.208369 2.629213 1.107598 2.152148 2.839706 4.129125 3.877104 4.530246 4.618699 3.037509 2.829287 0.000000 2.736958 4.690107 6.076040 2.622704 2.134907 2.660729 8.244556 7.179892 2.840027 4.305812 2.171659 1.113225 2.175000 5.346415 5.978540 6.486722 7.082389 3.032744 4.800516 3.053534 0.000000 2.150487 3.026317 4.220351 4.280132 2.696134 2.030663 6.152927 5.917462 2.931545 3.552214 2.852724 2.214754 1.104505 4.291870 3.893274 3.811239 5.308671 3.898584 4.466382 2.850441 3.099185 0.000000 3.943297 3.161999 2.130691 5.239837 6.873847 6.259402 4.325625 2.756112 3.365101 2.210941 4.694975 5.731194 5.236839 1.103384 2.967051 4.367665 3.093721 3.439708 2.355522 4.828408 6.171207 5.357242 0.000000 2.568719 3.155795 2.076383 4.971722 6.048578 4.733645 5.260286 4.165742 2.650861 2.227523 4.173222 4.772728 3.970930 1.100712 3.199092 4.245682 4.082241 2.782825 3.005491 4.552700 5.104121 4.241637 1.821939 0.000000 4.341982 4.553457 6.495934 0.990113 3.046011 5.288530 7.691529 6.247117 3.298149 4.155818 2.008950 2.807970 4.192127 5.622932 5.999500 6.831642 6.517269 3.398927 3.948796 2.339335 2.948999 4.659613 6.097842 5.886994 0.000000 4.996057 2.717810 3.405466 6.451358 5.796373 5.939053 2.822913 4.031336 5.009402 4.148078 5.204553 5.638600 4.937700 4.463435 2.163862 1.101833 2.883706 6.042160 4.696643 4.445831 6.688914 4.024648 5.130655 5.135307 6.761809 0.000000 5.277746 3.397946 2.720239 7.386874 7.016286 6.390316 2.609061 4.085084 5.492129 4.471351 6.133953 6.564484 5.569119 4.139440 2.160556 1.100626 2.857284 6.395909 5.124400 5.603413 7.499387 4.784033 4.701438 4.697176 7.883125 1.787567 0.000000 3.855103 2.657974 2.650604 6.247609 5.443222 4.643160 3.855931 4.605106 4.343166 3.765030 4.862097 4.999190 3.891577 3.755779 2.135966 1.101482 3.527437 5.339064 4.652710 4.442417 5.926411 3.046925 4.651962 4.076706 6.728247 1.801758 1.798920 0.000000 4.084862 5.171643 6.895754 4.087358 0.990769 3.019993 8.446037 7.937945 4.381506 5.478101 3.303853 2.013315 2.736281 6.629985 6.393600 6.405069 7.562082 5.018272 6.033256 3.438807 2.422914 2.896059 7.576386 6.576045 3.924519 6.285165 7.451034 5.779434 0.000000 2.473213 5.204820 5.760399 4.812825 3.721724 0.993070 8.496157 7.827383 3.678605 4.932095 3.905112 2.764109 1.988049 5.339205 6.053679 6.246445 7.458593 3.958745 5.811813 4.628928 2.515998 2.858397 6.320555 4.719651 5.339384 6.716649 7.064507 5.381458 3.511930 0.000000 7.055064 4.304100 4.114136 7.747995 8.495748 8.822912 0.996660 2.400306 6.480091 5.009437 6.998469 8.058576 7.622981 4.884639 3.322519 3.766721 1.963294 7.140466 4.888024 6.314030 8.966540 7.048089 4.716569 5.901172 8.158060 3.749206 3.564009 4.849973 9.235875 9.354725 0.000000 C9H14O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.09149999999988 AuxInfo=1/0/N:16,14,10,11,12,9,13,17,15,4,5,6,7,8,3,1,2/CRV:8.3,14.1/rA:31OOOOOOOO1CCCCCCCCC3HHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s4s9;s5s11;s1s6s12;s3s10;s2s3;s15;s7s8s15;s9;s10;s11;s12;s13;s14;s14;s4;s16;s16;s16;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8195298 0.2744825 0.2556815 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43764 LenC2= 7730 LenP2D= 25599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.23D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 193 193 193 193 193 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -951.647723966764 -951.757569249633 -0.109845282869 -951.872606630027 -0.115037380394 -950.715349520428 1.157257109599 -951.852313717049 -1.136964196621 -951.989827836873 -0.137514119825 -951.991164923563 -0.001337086690 -951.991663377839 -0.000498454276 -951.991709081179 -0.000045703340 -951.991712583370 -0.000003502191 -951.991814174650 -0.000101591280 -951.991814355095 -0.000000180446 -951.991814101783 0.000000253312 -951.991814789723 -0.000000687940 -951.991814845487 -0.000000055764 -951.991814847653 -0.000000002166 -951.991814847817 -0.000000000164 -951.991814847794 0.000000000023 -951.991814848 18 9.479374244666e+02 -4.976837586286e+03 1.706363009000e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 939524096 MDV= 745310618 LenX= 745310618 LenY= 745270973 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023974. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.08D-15 1.04D-09 XBig12= 1.31D+02 4.57D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.08D-15 1.04D-09 XBig12= 6.44D+01 2.27D+00. 93 vectors produced by pass 2 Test12= 9.08D-15 1.04D-09 XBig12= 2.41D-01 6.97D-02. 93 vectors produced by pass 3 Test12= 9.08D-15 1.04D-09 XBig12= 1.78D-04 9.05D-04. 68 vectors produced by pass 4 Test12= 9.08D-15 1.04D-09 XBig12= 2.06D-08 1.02D-05. 5 vectors produced by pass 5 Test12= 9.08D-15 1.04D-09 XBig12= 1.84D-12 7.67D-08. 1 vectors produced by pass 6 Test12= 9.08D-15 1.04D-09 XBig12= 5.92D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 446 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.711 2.455 115.772 -6.367 6.942 107.533 189.280 -0.272 208.410 -12.386 17.730 189.968 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1973S Tue Jul 4 19:32:19 2017 -18.82637 -18.78895 -18.78578 -18.78438 -18.78074 -18.78037 -18.77931 -18.77480 -10.04702 -10.02869 -10.00669 -9.96739 -9.96702 -9.96661 -9.96639 -9.95360 -9.89480 -1.03510 -1.00108 -0.98656 -0.95238 -0.95006 -0.94159 -0.92710 -0.91240 -0.74761 -0.71549 -0.68836 -0.64200 -0.61846 -0.59354 -0.56195 -0.55143 -0.53762 -0.50742 -0.49033 -0.47488 -0.45997 -0.44271 -0.43738 -0.43558 -0.42762 -0.41590 -0.40880 -0.39697 -0.38998 -0.38009 -0.36465 -0.35865 -0.35075 -0.34815 -0.34402 -0.32314 -0.31425 -0.31084 -0.30683 -0.29350 -0.28875 -0.28063 -0.26495 -0.26162 -0.24418 -0.23774 -0.23407 -0.22233 -0.21464 -0.07314 0.00980 0.02062 0.02619 0.02955 0.04310 0.06307 0.07608 0.08057 0.09594 0.10085 0.10343 0.11619 0.11856 0.12560 0.12753 0.13206 0.14648 0.15719 0.16356 0.16871 0.17740 0.18358 0.19153 0.19728 0.20332 0.21263 0.21844 0.22440 0.22699 0.23671 0.24789 0.27078 0.27612 0.28894 0.29384 0.30442 0.31240 0.32170 0.33575 0.34215 0.34560 0.35864 0.36737 0.38099 0.39322 0.40090 0.41114 0.41323 0.42142 0.42509 0.43061 0.43738 0.45488 0.45605 0.49705 0.52166 0.52401 0.55115 0.57977 0.59748 0.61698 0.62536 0.63942 0.65938 0.66882 0.70153 0.72869 0.74973 0.75628 0.77189 0.78304 0.80127 0.81992 0.83544 0.83836 0.85327 0.86677 0.87842 0.88692 0.90564 0.91666 0.92236 0.94215 0.94986 0.95967 0.97136 0.98967 1.00701 1.03568 1.04783 1.06432 1.07633 1.08463 1.09392 1.10728 1.12789 1.14232 1.15485 1.17068 1.17476 1.21150 1.29261 1.30893 1.32195 1.37884 1.45732 1.56286 1.61467 1.67666 1.70463 1.74723 1.77336 1.81281 1.84552 22.32984 22.42065 22.49047 22.53656 22.55586 22.56835 22.62300 22.63661 22.64875 41.43687 41.45720 41.49996 41.52073 41.52687 41.53339 41.55729 41.57153 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O O O O O C C C C C C C C C H H H H H H H H H H H H H H -0.262906 -0.294279 -0.241190 -0.445791 -0.440341 -0.408212 -0.403786 -0.237425 -0.133736 -0.058491 -0.142032 -0.154022 -0.113663 -0.351362 0.257214 -0.695845 0.214867 0.251030 0.274329 0.272694 0.227405 0.246466 0.231057 0.248589 0.357699 0.227761 0.242418 0.242804 0.356507 0.351362 0.380880 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O O O O O C C C C C C C C C -0.262906 -0.294279 -0.241190 -0.088092 -0.083834 -0.056850 -0.022906 -0.237425 0.117294 0.215838 0.130661 0.073382 0.132802 0.128284 0.257214 0.017138 0.214867 0.00000 -3.81655842e-01 3.44433554e-01 -2.92264539e-01 1.37710723e+02 2.45462899e+00 1.15772157e+02 -6.36652846e+00 6.94232238e+00 1.07532603e+02 0.0009 0.0009 0.0010 1.1436 7.3456 9.7207 30.3714 34.0154 43.5093 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.3336 33.9430 43.4618 52.9343 98.2303 103.9460 147.0177 180.3521 196.6938 213.3405 232.4677 244.4848 265.3984 289.8655 313.6057 337.5448 347.7533 356.3527 363.8839 383.9301 398.3149 467.9424 490.6645 512.4089 550.0370 571.4244 599.1459 609.7191 628.0923 664.9426 698.3136 724.0607 739.9025 788.6831 815.2633 873.7085 888.6719 929.8119 948.2222 963.7971 981.5715 993.2234 1024.2588 1032.4915 1038.8883 1057.5062 1067.4239 1099.1834 1104.2995 1129.6840 1154.1285 1176.1000 1189.7360 1211.4541 1223.1788 1230.6876 1243.9720 1257.5466 1273.9393 1301.0449 1306.4253 1321.4952 1323.0045 1340.8112 1347.6987 1379.3147 1388.1885 1398.1267 1415.8920 1458.2321 1460.7669 1465.4552 1639.1767 2955.4409 3016.6151 3021.3852 3023.6284 3026.9993 3037.6319 3057.1745 3109.5014 3126.7925 3134.8263 3495.8200 3534.9980 3562.9531 3575.6177 6.4589 5.9897 7.7845 6.2615 6.4442 5.3559 5.2192 3.6497 1.1181 3.8131 3.4277 4.3744 4.7477 2.9968 3.6578 2.1139 1.1411 1.6371 5.6007 3.5520 1.7736 4.3236 4.9514 3.5724 4.5883 4.8463 4.4238 1.4333 4.1235 3.8892 5.0498 6.1027 6.7137 3.1809 3.5440 3.3874 3.2794 5.4724 5.4482 5.3888 4.1885 3.1634 3.6211 3.0801 3.3809 2.5494 2.6112 2.8179 1.8571 2.6723 1.8755 1.2899 1.1063 1.2196 3.2332 1.2933 1.1709 1.2516 1.2459 1.2654 2.5823 1.2422 1.5310 1.6144 1.3996 1.5555 1.2391 1.2673 1.4405 1.0465 1.0556 1.0871 9.4202 1.0835 1.0849 1.0356 1.0777 1.0740 1.0788 1.0870 1.1076 1.1007 1.1006 1.0639 1.0647 1.0661 1.0661 0.0035 0.0041 0.0087 0.0103 0.0366 0.0341 0.0665 0.0699 0.0255 0.1023 0.1091 0.1541 0.1970 0.1484 0.2120 0.1419 0.0813 0.1225 0.4369 0.3085 0.1658 0.5578 0.7023 0.5526 0.8179 0.9323 0.9356 0.3139 0.9584 1.0132 1.4509 1.8851 2.1655 1.1658 1.3878 1.5235 1.5259 2.7875 2.8862 2.9493 2.3777 1.8387 2.2382 1.9346 2.1499 1.6798 1.7529 2.0059 1.3343 2.0093 1.4719 1.0512 0.9226 1.0546 2.8501 1.1541 1.0675 1.1662 1.1913 1.2620 2.5967 1.2781 1.5788 1.7100 1.4978 1.7436 1.4069 1.4596 1.7015 1.3111 1.3271 1.3755 14.9129 5.5758 5.8168 5.5700 5.8053 5.7980 5.8651 5.9855 6.3100 6.3404 6.3726 7.6603 7.8388 7.9738 8.0307 1.7808 1.0226 0.1170 1.2925 1.5647 1.8567 6.3468 2.1949 0.7473 5.6679 3.4122 1.6654 3.0337 11.4838 16.8259 46.4172 104.6115 70.8998 1.4561 60.3089 228.9724 3.2275 14.0004 4.1772 13.6599 34.0901 28.9732 94.3610 15.0314 40.0592 5.6205 31.1270 10.0972 15.8836 53.1690 51.6283 66.7992 166.4829 93.3232 15.7363 51.7177 48.5302 111.4114 372.8798 8.2074 62.9190 56.7514 46.7348 39.2797 16.6198 14.7087 11.2200 7.3404 17.6351 59.5377 14.4206 12.2632 12.8059 3.3958 21.8799 35.5733 1.1876 7.4657 4.2487 0.4336 4.9188 40.6639 33.3762 1.3686 9.1895 13.6091 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